Research Highlight now online: Palladium makes agostic C–H bonds more acidic by Eric J. Piechota www.nature.com/articles/s44... ($) Highlighting the @jacs.acspublications.org article by Andreas Hansen, Demyan E. Prokopchuk & co-workers #Chemsky

Palladium makes agostic C–H bonds more acidic - Nature Synthesis

Nature Synthesis - Palladium makes agostic C–H bonds more acidic

nature.com

Thanks so much to @bribarbu.bsky.social and @cenmag.bsky.social for highlighting our recent work! 😊 @tkschramm.bsky.social @unibonn.bsky.social

C&EN (Chemical & Engineering News)@cenmag.bsky.social · 12mo ago

Chemists finally know why palladium beats nickel at C–H activation New study examines the precious metal’s ability to acidify bonds in alkanes. cen.acs.org/synthesis/c-... #chemsky 🧪

Exciting to see this experiment–theory synergy finally published in JACS! 🧪 Thanks to Lirong Lin and @dpro.bsky.social for the many Zoom discussions — always a pleasure working together to clarify such fundamental reactivity questions!

Demyan 🇺🇦 Prokopchuk ⌬@dpro.bsky.social · 12mo ago

Why is Pd often "better" at C-H activation than Ni? Just published in JACS, we show that Pd acidifies C(sp3)-H bonds 100,000 times more than Ni. Our DFT collab with @tkschramm.bsky.social and Andreas Hansen @unibonn.bsky.social was crucial to explain acid-base rxns! pubs.acs.org/doi/10.1021/...

Happy to share my first PhD contribution from the @grimmelab.bsky.social! 🎓 We explored the N-H bond thermochemistry of an amine-rich cyclopentadienyl ligand motif that shows no change in N-H bond acidity when coordinated to iron - surprising! #compchem #PCET #catalysis #ORCA doi.org/10.1021/acso...

Expanding the PCET Thermochemistry of CpN3: N–H Bond Strengths of Metal-Free CpN3 Molecules and the Influence of Fe(CO)3 Coordination

Amine rich cyclopentadienyl (CpN3) ligands are electronically distinct from classical Cp ligand architectures, as they exhibit fascinating proton-coupled electron transfer (PCET) chemistry under acidi...

doi.org

Just in time for 2025: Our new JACS paper, introducing "regioisomeric engineering" for stabilizing multi-electron organic flow batteries via charge and spin density redistribution as tracked by DFT! #compchem Read more: doi.org/10.1021/jacs...

Regioisomeric Engineering for Multicharge and Spin Stabilization in Two-Electron Organic Catholytes

Developing multicharge and spin stabilization strategies is fundamental to enhancing the lifetime of functional organic materials, particularly for long-term energy storage in multiredox organic redox...

doi.org